H1K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C1 | sing | 1.74Å | 1.69Å | |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| O1 | C4 | doub | 1.22Å | 1.19Å | |
| C4 | N2 | sing | 1.35Å | 1.44Å | |
| C4 | N1 | sing | 1.35Å | 1.38Å | |
| N2 | C5 | sing | 1.39Å | 1.44Å | |
| N1 | C3 | sing | 1.40Å | 1.41Å | |
| O3 | C12 | sing | 1.36Å | 1.39Å | |
| O3 | C13 | sing | 1.43Å | 1.44Å | |
| C3 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.43Å | Aromatic |
| C9 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | O2 | sing | 1.36Å | 1.43Å | |
| C5 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | C8 | sing | 1.39Å | 1.45Å | Aromatic |
| N3 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| O2 | C10 | sing | 1.43Å | 1.44Å | |
| C8 | N4 | doub | 1.32Å | 1.36Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C7 | sing | 1.32Å | 1.36Å | Aromatic |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C1 | C2 | 117.9° | 120.0° |
| CL | C1 | C12 | 120.0° | 120.0° |
| C1 | C2 | C3 | 118.4° | 120.0° |
| C2 | C1 | C12 | 122.1° | 120.1° |
| C1 | C2 | H1 | 120.8° | 120.0° |
| C2 | C3 | N1 | 125.8° | 120.0° |
| C2 | C3 | C9 | 121.1° | 119.9° |
| C3 | C2 | H1 | 120.8° | 120.0° |
| C1 | C12 | O3 | 120.7° | 119.9° |
| C1 | C12 | C11 | 119.1° | 120.1° |
| O1 | C4 | N2 | 121.3° | 120.0° |
| O1 | C4 | N1 | 123.0° | 120.0° |
| N2 | C4 | N1 | 115.5° | 120.0° |
| C4 | N2 | C5 | 126.2° | 120.0° |
| C4 | N2 | H3 | 116.9° | 120.0° |
| C4 | N1 | C3 | 127.5° | 120.0° |
| C4 | N1 | H2 | 116.2° | 120.0° |
| N2 | C5 | N3 | 115.1° | 120.1° |
| N2 | C5 | C8 | 127.1° | 120.1° |
| C5 | N2 | H3 | 116.9° | 120.0° |
| N1 | C3 | C9 | 112.9° | 120.0° |
| C3 | N1 | H2 | 116.3° | 120.0° |
| C12 | O3 | C13 | 120.0° | 117.0° |
| O3 | C12 | C11 | 120.2° | 120.0° |
| O3 | C13 | H12 | 109.5° | 109.5° |
| O3 | C13 | H11 | 109.5° | 109.4° |
| O3 | C13 | H13 | 109.5° | 109.5° |
| C3 | C9 | C11 | 121.0° | 119.9° |
| C3 | C9 | O2 | 115.1° | 120.1° |
| C12 | C11 | C9 | 118.3° | 119.9° |
| C12 | C11 | H10 | 120.8° | 120.0° |
| C11 | C9 | O2 | 123.9° | 120.0° |
| C9 | C11 | H10 | 120.8° | 120.1° |
| C9 | O2 | C10 | 121.8° | 117.0° |
| N3 | C5 | C8 | 117.7° | 119.8° |
| C5 | N3 | C6 | 120.5° | 119.9° |
| C5 | C8 | N4 | 120.4° | 119.9° |
| C5 | C8 | H6 | 119.8° | 120.1° |
| N3 | C6 | C7 | 122.9° | 120.1° |
| N3 | C6 | H4 | 118.5° | 119.9° |
| O2 | C10 | H9 | 109.5° | 109.5° |
| O2 | C10 | H7 | 109.4° | 109.5° |
| O2 | C10 | H8 | 109.4° | 109.4° |
| C8 | N4 | C7 | 119.7° | 120.0° |
| N4 | C8 | H6 | 119.8° | 120.0° |
| C6 | C7 | N4 | 118.8° | 120.2° |
| C6 | C7 | H5 | 120.6° | 119.9° |
| C7 | C6 | H4 | 118.5° | 120.0° |
| N4 | C7 | H5 | 120.6° | 119.9° |
| H9 | C10 | H7 | 109.5° | 109.5° |
| H9 | C10 | H8 | 109.4° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H12 | C13 | H11 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.4° | 109.5° |
| H11 | C13 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C1 | C2 | C12 | 179.1° | 180.0° |
| CL | C1 | C2 | C3 | 178.9° | 180.0° |
| CL | C1 | C12 | O3 | 4.5° | 0.0° |
| CL | C1 | C12 | C11 | 179.3° | 179.7° |
| CL | C1 | C2 | H1 | 1.1° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | N1 | 172.8° | 180.0° |
| C2 | C1 | C12 | O3 | 174.5° | 180.0° |
| C1 | C2 | C3 | C9 | 2.1° | 0.3° |
| C2 | C1 | C12 | C11 | 1.7° | 0.3° |
| C3 | C2 | C1 | C12 | 0.2° | 0.0° |
| C2 | C3 | N1 | C4 | 34.7° | 24.7° |
| C2 | C3 | N1 | C9 | 175.3° | 179.7° |
| C2 | C3 | C9 | C11 | 2.3° | 0.2° |
| C2 | C3 | C9 | O2 | 176.5° | 179.8° |
| C2 | C3 | N1 | H2 | 145.3° | 155.2° |
| C1 | C12 | O3 | C11 | 176.1° | 179.7° |
| C1 | C12 | O3 | C13 | 173.9° | 179.7° |
| C1 | C12 | C11 | C9 | 1.5° | 0.3° |
| C12 | C1 | C2 | H1 | 179.8° | 180.0° |
| C1 | C12 | C11 | H10 | 178.4° | 179.7° |
| O1 | C4 | N2 | N1 | 173.7° | 179.7° |
| O1 | C4 | N2 | C5 | 131.5° | 5.0° |
| O1 | C4 | N1 | C3 | 10.3° | 5.7° |
| O1 | C4 | N2 | H3 | 48.4° | 174.9° |
| O1 | C4 | N1 | H2 | 169.7° | 174.4° |
| C4 | N2 | C5 | H3 | 180.0° | 179.9° |
| N2 | C4 | N1 | C3 | 176.1° | 174.6° |
| C4 | N2 | C5 | N3 | 137.1° | 4.7° |
| C4 | N2 | C5 | C8 | 46.0° | 175.0° |
| N2 | C4 | N1 | H2 | 3.9° | 5.3° |
| N1 | C4 | N2 | C5 | 54.7° | 175.3° |
| C4 | N1 | C3 | H2 | 180.0° | 179.9° |
| C4 | N1 | C3 | C9 | 150.0° | 155.5° |
| N1 | C4 | N2 | H3 | 125.3° | 4.8° |
| N2 | C5 | N3 | C8 | 177.3° | 179.6° |
| N2 | C5 | N3 | C6 | 174.5° | 179.8° |
| N2 | C5 | C8 | N4 | 175.0° | 180.0° |
| N2 | C5 | C8 | H6 | 4.9° | 0.1° |
| N1 | C3 | C9 | C11 | 173.3° | 180.0° |
| N1 | C3 | C9 | O2 | 7.9° | 0.1° |
| N1 | C3 | C2 | H1 | 7.2° | 0.0° |
| O3 | C12 | C11 | C9 | 174.7° | 180.0° |
| O3 | C12 | C11 | H10 | 5.4° | 0.0° |
| C12 | O3 | C13 | H12 | 180.0° | 60.0° |
| C12 | O3 | C13 | H11 | 60.0° | 60.0° |
| C12 | O3 | C13 | H13 | 60.0° | 180.0° |
| C13 | O3 | C12 | C11 | 9.9° | 0.0° |
| O3 | C13 | H12 | H11 | 120.0° | 120.0° |
| O3 | C13 | H12 | H13 | 120.0° | 120.0° |
| O3 | C13 | H11 | H13 | 120.0° | 120.0° |
| C3 | C9 | C11 | C12 | 0.3° | 0.0° |
| C3 | C9 | C11 | O2 | 178.6° | 179.9° |
| C3 | C9 | O2 | C10 | 169.6° | 180.0° |
| C9 | C3 | N1 | H2 | 30.0° | 24.5° |
| C9 | C3 | C2 | H1 | 177.8° | 179.8° |
| C3 | C9 | C11 | H10 | 179.7° | 180.0° |
| C12 | C11 | C9 | H10 | 180.0° | 180.0° |
| C12 | C11 | C9 | O2 | 178.3° | 179.9° |
| C11 | C9 | O2 | C10 | 11.7° | 0.0° |
| C9 | O2 | C10 | H9 | 180.0° | 60.0° |
| C9 | O2 | C10 | H7 | 60.0° | 60.0° |
| C9 | O2 | C10 | H8 | 60.0° | 180.0° |
| O2 | C9 | C11 | H10 | 1.7° | 0.1° |
| N3 | C5 | C8 | N4 | 1.8° | 0.3° |
| C5 | N3 | C6 | C7 | 2.0° | 0.6° |
| N3 | C5 | N2 | H3 | 42.9° | 175.2° |
| N3 | C5 | C8 | H6 | 178.2° | 179.8° |
| C5 | N3 | C6 | H4 | 178.0° | 179.7° |
| C8 | C5 | N3 | C6 | 2.8° | 0.6° |
| C5 | C8 | N4 | H6 | 180.0° | 179.9° |
| C5 | C8 | N4 | C7 | 0.1° | 0.1° |
| C8 | C5 | N2 | H3 | 134.0° | 5.1° |
| N3 | C6 | C7 | H4 | 180.0° | 179.7° |
| N3 | C6 | C7 | N4 | 0.2° | 0.3° |
| N3 | C6 | C7 | H5 | 179.8° | 179.8° |
| O2 | C10 | H9 | H7 | 120.0° | 120.0° |
| O2 | C10 | H9 | H8 | 120.0° | 120.0° |
| O2 | C10 | H7 | H8 | 120.0° | 119.9° |
| C8 | N4 | C7 | C6 | 0.8° | 0.0° |
| C8 | N4 | C7 | H5 | 179.2° | 180.0° |
| C6 | C7 | N4 | H5 | 180.0° | 180.0° |
| C7 | N4 | C8 | H6 | 179.9° | 180.0° |
| N4 | C7 | C6 | H4 | 179.8° | 180.0° |
| H5 | C7 | C6 | H4 | 0.2° | 0.0° |
| H9 | C10 | H7 | H8 | 120.0° | 120.1° |
| H12 | C13 | H11 | H13 | 120.0° | 120.0° |
